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Molecule
2-Thiophenecarboxaldehyde, Oxime
CAS: 29683-84-9 · C5H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29683-84-9
- Molecular Formula
- C5H5NOS
- Molecular Mass
- 127.17 g/mol
Identifiers
CAS Registry Number
29683-84-9
SMILES
ON=Cc1cccs1
InChI Key
GASLBPLHYRZLLT-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H
Names and Synonyms
- 2-Thiophenecarboxaldehyde, Oxime Synonym
- 2-Thiophenecarboxaldehyde, oxime Synonym
- Thiophene-2-aldoxime Synonym
- 2-Formylthiophene oxime Synonym
- 2-Thiophenealdehyde oxime Synonym
- 2-Thiophenecarboxaldoxime Synonym
- NSC 110538 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.17 g/mol | CAS Common Chemistry |
| 127.16799999999998 g/mol | RDKit | |
| 127.168 g/mol | RDKit | |
| Canonical SMILES | ON=CC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=GASLBPLHYRZLLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | 2-Thiophenecarboxaldehyde, oxime | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.5562 | RDKit |
| Molar Refractivity | 33.6995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.00918478 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 127.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NOS.
